# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Peter Comba'
_publ_contact_author_email       PETER.COMBA@ACI.UNI-HEIDELBERG.DE

_publ_section_title              
;
Iron versus Ruthenium - A Comparison of the
Stereoselectivity in the Catalytic Olefin Epoxidation
;
loop_
_publ_author_name
'Peter Comba'
'Jordi Benet-Buchholz'
'Antoni Llobet'
'Stephan Roeser'
'Prabha Vadivelu'
;
H.Wadepohl
;
'Sebastian Wiesner'

# Attachment 'SWi1_0m-co_sew15.cif'

data_swi1_0m
_database_code_depnum_ccdc_archive 'CCDC 719104'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 Cl2 N5 O10 Ru'
_chemical_formula_weight         769.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4623(3)
_cell_length_b                   12.5488(5)
_cell_length_c                   14.5616(5)
_cell_angle_alpha                99.742(2)
_cell_angle_beta                 93.481(2)
_cell_angle_gamma                92.838(2)
_cell_volume                     1518.40(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6445
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
SADABS Version 2.1 2003 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33392
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         37.75
_reflns_number_total             14031
_reflns_number_gt                10582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+1.6646P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14031
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.74199(2) -0.411216(12) 0.745207(11) 0.01625(4) Uani 1 1 d . . .
Cl1 Cl 2.01717(7) -0.45527(4) 0.75084(4) 0.02112(10) Uani 1 1 d . . .
N1 N 1.6619(2) -0.57226(14) 0.70645(13) 0.0193(3) Uani 1 1 d . . .
O1 O 1.3144(2) -0.13716(13) 0.80561(13) 0.0238(3) Uani 1 1 d . . .
H1 H 1.2929 -0.0747 0.7973 0.036 Uiso 1 1 calc R . .
C1 C 1.7482(3) -0.66078(17) 0.70299(17) 0.0233(4) Uani 1 1 d . . .
H1A H 1.8606 -0.6518 0.7048 0.028 Uiso 1 1 calc R . .
O2 O 1.5627(2) -0.04648(12) 0.83597(12) 0.0238(4) Uani 1 1 d . . .
H2 H 1.5418 -0.0209 0.8907 0.036 Uiso 1 1 calc R . .
N2 N 1.7457(2) -0.41907(14) 0.88519(13) 0.0183(3) Uani 1 1 d . . .
C2 C 1.6775(4) -0.76397(19) 0.6968(2) 0.0314(6) Uani 1 1 d . . .
H2A H 1.7407 -0.8249 0.6918 0.038 Uiso 1 1 calc R . .
N3 N 1.7835(2) -0.24593(13) 0.79662(12) 0.0167(3) Uani 1 1 d . . .
O3 O 1.5146(3) -0.11032(14) 1.01658(13) 0.0291(4) Uani 1 1 d . . .
C3 C 1.5146(4) -0.7777(2) 0.6980(2) 0.0331(6) Uani 1 1 d . . .
H3 H 1.4647 -0.8475 0.6967 0.040 Uiso 1 1 calc R . .
N4 N 1.7787(2) -0.35948(14) 0.62131(13) 0.0180(3) Uani 1 1 d . . .
O4 O 1.3187(2) -0.24098(14) 0.97872(13) 0.0287(4) Uani 1 1 d . . .
C4 C 1.4252(3) -0.68707(19) 0.70119(19) 0.0283(5) Uani 1 1 d . . .
H4 H 1.3130 -0.6940 0.7020 0.034 Uiso 1 1 calc R . .
N5 N 1.4961(2) -0.38250(13) 0.73492(12) 0.0167(3) Uani 1 1 d . . .
C5 C 1.5028(3) -0.58622(17) 0.70312(16) 0.0214(4) Uani 1 1 d . . .
O5 O 1.5737(3) -0.03711(15) 0.63161(15) 0.0305(4) Uani 1 1 d . . .
C6 C 1.4109(3) -0.48950(17) 0.69257(17) 0.0225(4) Uani 1 1 d . . .
H6A H 1.3093 -0.4959 0.7221 0.027 Uiso 1 1 calc R . .
H6B H 1.3856 -0.4900 0.6252 0.027 Uiso 1 1 calc R . .
O6 O 1.3501(3) -0.14344(17) 0.59823(13) 0.0295(4) Uani 1 1 d . . .
C7 C 1.7764(3) -0.50369(17) 0.92752(16) 0.0212(4) Uani 1 1 d . . .
H7 H 1.7784 -0.5735 0.8904 0.025 Uiso 1 1 calc R . .
C8 C 1.8053(3) -0.4928(2) 1.02350(17) 0.0243(5) Uani 1 1 d . . .
H8 H 1.8250 -0.5543 1.0516 0.029 Uiso 1 1 calc R . .
C9 C 1.8052(3) -0.3907(2) 1.07787(16) 0.0258(5) Uani 1 1 d . . .
H9 H 1.8263 -0.3813 1.1437 0.031 Uiso 1 1 calc R . .
C10 C 1.7737(3) -0.30247(19) 1.03503(16) 0.0241(5) Uani 1 1 d . . .
H10 H 1.7725 -0.2320 1.0711 0.029 Uiso 1 1 calc R . .
C11 C 1.7439(3) -0.31896(16) 0.93891(15) 0.0191(4) Uani 1 1 d . . .
C12 C 1.6999(3) -0.22980(16) 0.88588(14) 0.0186(4) Uani 1 1 d . . .
H12 H 1.7391 -0.1586 0.9242 0.022 Uiso 1 1 calc R . .
C13 C 1.5174(3) -0.23116(16) 0.87026(15) 0.0182(4) Uani 1 1 d . . .
C14 C 1.4779(3) -0.14599(16) 0.80682(16) 0.0200(4) Uani 1 1 d . . .
C15 C 1.5364(3) -0.19198(16) 0.70934(15) 0.0186(4) Uani 1 1 d . . .
C16 C 1.4536(3) -0.30396(16) 0.67365(16) 0.0194(4) Uani 1 1 d . . .
H16A H 1.3373 -0.2978 0.6706 0.023 Uiso 1 1 calc R . .
H16B H 1.4842 -0.3309 0.6097 0.023 Uiso 1 1 calc R . .
C17 C 1.4352(3) -0.34254(15) 0.82731(15) 0.0186(4) Uani 1 1 d . . .
H17A H 1.4555 -0.3950 0.8697 0.022 Uiso 1 1 calc R . .
H17B H 1.3192 -0.3360 0.8198 0.022 Uiso 1 1 calc R . .
C18 C 1.4520(3) -0.18852(17) 0.96385(17) 0.0236(5) Uani 1 1 d . . .
C19 C 1.7203(3) -0.19108(16) 0.71905(14) 0.0179(4) Uani 1 1 d . . .
H19 H 1.7645 -0.1142 0.7306 0.021 Uiso 1 1 calc R . .
C20 C 1.4916(3) -0.11477(18) 0.64229(16) 0.0219(4) Uani 1 1 d . . .
C21 C 1.7828(3) -0.24993(16) 0.63002(15) 0.0187(4) Uani 1 1 d . . .
C22 C 1.8384(3) -0.19621(19) 0.56140(16) 0.0233(4) Uani 1 1 d . . .
H22 H 1.8410 -0.1194 0.5692 0.028 Uiso 1 1 calc R . .
C23 C 1.8903(3) -0.2569(2) 0.48085(17) 0.0264(5) Uani 1 1 d . . .
H23 H 1.9291 -0.2221 0.4329 0.032 Uiso 1 1 calc R . .
C24 C 1.8845(3) -0.3691(2) 0.47158(16) 0.0257(5) Uani 1 1 d . . .
H24 H 1.9180 -0.4121 0.4169 0.031 Uiso 1 1 calc R . .
C25 C 1.8291(3) -0.41728(18) 0.54334(15) 0.0213(4) Uani 1 1 d . . .
H25 H 1.8267 -0.4939 0.5372 0.026 Uiso 1 1 calc R . .
C26 C 1.9516(3) -0.20559(17) 0.82043(16) 0.0210(4) Uani 1 1 d . . .
H26A H 2.0103 -0.2173 0.7640 0.032 Uiso 1 1 calc R . .
H26B H 1.9991 -0.2449 0.8668 0.032 Uiso 1 1 calc R . .
H26C H 1.9561 -0.1280 0.8462 0.032 Uiso 1 1 calc R . .
C27 C 1.2401(4) -0.1924(2) 1.0599(2) 0.0393(8) Uani 1 1 d . . .
H27A H 1.3117 -0.1881 1.1160 0.059 Uiso 1 1 calc R . .
H27B H 1.1439 -0.2368 1.0658 0.059 Uiso 1 1 calc R . .
H27C H 1.2115 -0.1194 1.0527 0.059 Uiso 1 1 calc R . .
C28 C 1.2950(4) -0.0733(3) 0.5346(2) 0.0341(6) Uani 1 1 d . . .
H28A H 1.2835 -0.0006 0.5698 0.051 Uiso 1 1 calc R . .
H28B H 1.1923 -0.1028 0.5036 0.051 Uiso 1 1 calc R . .
H28C H 1.3722 -0.0693 0.4876 0.051 Uiso 1 1 calc R . .
Cl1A Cl 2.06562(10) -0.90578(6) 0.74045(6) 0.02612(18) Uani 0.855(3) 1 d P A 1
O1A O 2.2256(3) -0.9416(2) 0.7494(2) 0.0388(6) Uani 0.855(3) 1 d P A 1
O2A O 1.9677(5) -0.9355(3) 0.8071(3) 0.0579(10) Uani 0.855(3) 1 d P A 1
O3A O 1.9918(5) -0.9487(3) 0.6464(3) 0.0613(11) Uani 0.855(3) 1 d P A 1
O4A O 2.0735(3) -0.79083(18) 0.74666(19) 0.0313(5) Uani 0.855(3) 1 d P A 1
Cl1' Cl 2.0188(11) -0.8707(7) 0.7324(5) 0.050 Uiso 0.145(3) 1 d P A 2
O1' O 2.191(3) -0.8741(17) 0.7403(14) 0.050 Uiso 0.145(3) 1 d P A 2
O2' O 2.030(3) -0.925(2) 0.8432(16) 0.050 Uiso 0.145(3) 1 d P A 2
O3' O 1.972(3) -0.9694(18) 0.6871(16) 0.050 Uiso 0.145(3) 1 d P A 2
O4' O 2.007(3) -0.7707(18) 0.7554(15) 0.050 Uiso 0.145(3) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01606(7) 0.01453(6) 0.01716(7) -0.00121(5) 0.00643(5) -0.00167(5)
Cl1 0.0177(2) 0.0223(2) 0.0230(2) 0.00152(17) 0.00554(18) 0.00131(17)
N1 0.0212(9) 0.0158(6) 0.0197(8) -0.0018(6) 0.0067(6) -0.0001(6)
O1 0.0215(8) 0.0201(6) 0.0310(8) 0.0041(6) 0.0112(7) 0.0036(6)
C1 0.0252(11) 0.0166(7) 0.0267(10) -0.0019(7) 0.0073(8) 0.0007(7)
O2 0.0301(9) 0.0156(6) 0.0241(7) -0.0027(5) 0.0112(7) -0.0028(6)
N2 0.0175(8) 0.0172(6) 0.0193(7) -0.0002(6) 0.0064(6) -0.0014(6)
C2 0.0375(15) 0.0170(8) 0.0383(13) -0.0004(9) 0.0073(11) -0.0001(9)
N3 0.0180(8) 0.0151(6) 0.0161(7) 0.0001(5) 0.0052(6) -0.0032(6)
O3 0.0374(11) 0.0229(7) 0.0251(8) -0.0048(6) 0.0132(7) -0.0009(7)
C3 0.0323(14) 0.0174(8) 0.0475(15) 0.0002(9) 0.0060(12) -0.0059(9)
N4 0.0166(8) 0.0183(6) 0.0185(7) -0.0001(6) 0.0055(6) 0.0002(6)
O4 0.0324(10) 0.0242(7) 0.0295(8) -0.0008(6) 0.0195(8) 0.0002(7)
C4 0.0280(12) 0.0199(8) 0.0351(12) -0.0006(8) 0.0079(10) -0.0072(9)
N5 0.0179(8) 0.0133(6) 0.0172(7) -0.0010(5) 0.0031(6) -0.0041(6)
C5 0.0213(10) 0.0169(7) 0.0244(9) -0.0027(7) 0.0075(8) -0.0018(7)
O5 0.0338(11) 0.0220(7) 0.0366(10) 0.0082(7) 0.0035(8) -0.0024(7)
C6 0.0166(9) 0.0175(8) 0.0300(10) -0.0049(7) 0.0040(8) -0.0036(7)
O6 0.0295(10) 0.0345(9) 0.0249(8) 0.0089(7) -0.0008(7) -0.0047(8)
C7 0.0237(11) 0.0181(8) 0.0220(9) 0.0029(7) 0.0066(8) -0.0001(7)
C8 0.0269(12) 0.0248(9) 0.0227(10) 0.0066(8) 0.0066(8) 0.0008(8)
C9 0.0305(13) 0.0291(10) 0.0178(9) 0.0031(8) 0.0062(8) 0.0006(9)
C10 0.0286(12) 0.0243(9) 0.0172(9) -0.0022(7) 0.0046(8) -0.0023(9)
C11 0.0194(9) 0.0175(7) 0.0192(8) -0.0013(6) 0.0062(7) -0.0021(7)
C12 0.0226(10) 0.0157(7) 0.0159(8) -0.0021(6) 0.0056(7) -0.0026(7)
C13 0.0195(9) 0.0150(7) 0.0197(8) -0.0002(6) 0.0080(7) 0.0010(6)
C14 0.0224(10) 0.0147(7) 0.0224(9) -0.0001(6) 0.0083(8) 0.0006(7)
C15 0.0186(9) 0.0171(7) 0.0193(8) 0.0000(6) 0.0052(7) 0.0002(7)
C16 0.0177(9) 0.0167(7) 0.0221(9) -0.0013(7) 0.0039(7) -0.0011(7)
C17 0.0181(9) 0.0147(7) 0.0223(9) -0.0007(6) 0.0083(7) -0.0019(6)
C18 0.0290(12) 0.0180(8) 0.0243(10) 0.0005(7) 0.0132(9) 0.0033(8)
C19 0.0189(9) 0.0161(7) 0.0179(8) 0.0000(6) 0.0060(7) -0.0023(7)
C20 0.0231(11) 0.0208(8) 0.0222(9) 0.0029(7) 0.0057(8) 0.0032(8)
C21 0.0190(9) 0.0175(7) 0.0188(8) -0.0002(6) 0.0061(7) -0.0008(7)
C22 0.0254(11) 0.0234(9) 0.0216(9) 0.0042(7) 0.0061(8) -0.0005(8)
C23 0.0295(13) 0.0317(11) 0.0196(9) 0.0066(8) 0.0084(9) 0.0020(9)
C24 0.0275(12) 0.0304(10) 0.0180(9) -0.0011(8) 0.0072(8) 0.0026(9)
C25 0.0214(10) 0.0223(8) 0.0190(9) -0.0018(7) 0.0053(7) 0.0020(8)
C26 0.0182(9) 0.0193(8) 0.0242(9) 0.0005(7) 0.0034(7) -0.0037(7)
C27 0.0484(18) 0.0335(12) 0.0363(14) -0.0017(10) 0.0286(13) 0.0001(12)
C28 0.0356(16) 0.0402(14) 0.0288(12) 0.0129(11) 0.0007(11) 0.0032(12)
Cl1A 0.0236(3) 0.0171(3) 0.0373(4) 0.0004(2) 0.0121(3) 0.0002(2)
O1A 0.0293(13) 0.0319(11) 0.0595(17) 0.0157(11) 0.0085(12) 0.0091(10)
O2A 0.062(2) 0.0445(15) 0.083(2) 0.0347(17) 0.0524(19) 0.0194(15)
O3A 0.067(3) 0.0520(19) 0.0513(19) -0.0228(16) -0.0096(18) -0.0083(18)
O4A 0.0330(14) 0.0187(8) 0.0421(13) 0.0047(8) 0.0059(11) -0.0017(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.0535(19) . ?
Ru1 N2 2.0557(19) . ?
Ru1 N1 2.0721(17) . ?
Ru1 N3 2.0872(16) . ?
Ru1 N5 2.130(2) . ?
Ru1 Cl1 2.4196(6) . ?
N1 C5 1.346(3) . ?
N1 C1 1.355(3) . ?
O1 C14 1.393(3) . ?
C1 C2 1.386(3) . ?
O2 C14 1.396(2) . ?
N2 C7 1.343(3) . ?
N2 C11 1.364(3) . ?
C2 C3 1.382(4) . ?
N3 C26 1.486(3) . ?
N3 C19 1.504(3) . ?
N3 C12 1.506(2) . ?
O3 C18 1.215(3) . ?
C3 C4 1.393(4) . ?
N4 C25 1.345(3) . ?
N4 C21 1.357(3) . ?
O4 C18 1.325(3) . ?
O4 C27 1.450(3) . ?
C4 C5 1.392(3) . ?
N5 C16 1.480(3) . ?
N5 C17 1.486(3) . ?
N5 C6 1.508(2) . ?
C5 C6 1.498(4) . ?
O5 C20 1.206(3) . ?
O6 C20 1.327(3) . ?
O6 C28 1.454(4) . ?
C7 C8 1.387(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.389(4) . ?
C10 C11 1.385(3) . ?
C11 C12 1.512(3) . ?
C12 C13 1.546(3) . ?
C13 C18 1.525(3) . ?
C13 C17 1.544(3) . ?
C13 C14 1.562(3) . ?
C14 C15 1.559(3) . ?
C15 C16 1.532(3) . ?
C15 C20 1.532(3) . ?
C15 C19 1.553(3) . ?
C19 C21 1.518(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.389(4) . ?
C24 C25 1.387(3) . ?
Cl1A O2A 1.400(3) . ?
Cl1A O4A 1.428(2) . ?
Cl1A O1A 1.453(3) . ?
Cl1A O3A 1.472(3) . ?
Cl1' O4' 1.25(2) . ?
Cl1' O3' 1.33(2) . ?
Cl1' O1' 1.46(2) . ?
Cl1' O2' 1.85(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N2 162.22(7) . . ?
N4 Ru1 N1 104.56(7) . . ?
N2 Ru1 N1 92.70(7) . . ?
N4 Ru1 N3 81.45(7) . . ?
N2 Ru1 N3 82.19(7) . . ?
N1 Ru1 N3 169.36(7) . . ?
N4 Ru1 N5 92.34(8) . . ?
N2 Ru1 N5 93.75(7) . . ?
N1 Ru1 N5 83.81(7) . . ?
N3 Ru1 N5 87.20(7) . . ?
N4 Ru1 Cl1 87.41(6) . . ?
N2 Ru1 Cl1 87.56(6) . . ?
N1 Ru1 Cl1 92.67(6) . . ?
N3 Ru1 Cl1 96.41(6) . . ?
N5 Ru1 Cl1 176.30(4) . . ?
C5 N1 C1 118.37(19) . . ?
C5 N1 Ru1 112.59(14) . . ?
C1 N1 Ru1 127.63(17) . . ?
N1 C1 C2 122.0(2) . . ?
C7 N2 C11 118.52(19) . . ?
C7 N2 Ru1 128.41(14) . . ?
C11 N2 Ru1 111.95(15) . . ?
C3 C2 C1 119.6(3) . . ?
C26 N3 C19 107.54(16) . . ?
C26 N3 C12 107.43(16) . . ?
C19 N3 C12 117.35(18) . . ?
C26 N3 Ru1 116.74(14) . . ?
C19 N3 Ru1 104.67(11) . . ?
C12 N3 Ru1 103.55(11) . . ?
C2 C3 C4 118.6(2) . . ?
C25 N4 C21 118.65(19) . . ?
C25 N4 Ru1 127.44(16) . . ?
C21 N4 Ru1 112.33(13) . . ?
C18 O4 C27 115.11(19) . . ?
C5 C4 C3 118.9(3) . . ?
C16 N5 C17 106.77(17) . . ?
C16 N5 C6 107.08(18) . . ?
C17 N5 C6 109.57(15) . . ?
C16 N5 Ru1 114.50(13) . . ?
C17 N5 Ru1 112.43(14) . . ?
C6 N5 Ru1 106.31(14) . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 116.73(18) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 N5 114.2(2) . . ?
C20 O6 C28 115.6(2) . . ?
N2 C7 C8 122.3(2) . . ?
C7 C8 C9 119.0(2) . . ?
C8 C9 C10 119.2(2) . . ?
C11 C10 C9 118.9(2) . . ?
N2 C11 C10 121.9(2) . . ?
N2 C11 C12 114.77(19) . . ?
C10 C11 C12 123.23(18) . . ?
N3 C12 C11 107.74(17) . . ?
N3 C12 C13 113.59(18) . . ?
C11 C12 C13 109.52(17) . . ?
C18 C13 C17 110.37(16) . . ?
C18 C13 C12 107.81(19) . . ?
C17 C13 C12 115.01(17) . . ?
C18 C13 C14 105.35(17) . . ?
C17 C13 C14 110.06(19) . . ?
C12 C13 C14 107.76(17) . . ?
O1 C14 O2 112.61(18) . . ?
O1 C14 C15 113.3(2) . . ?
O2 C14 C15 105.67(16) . . ?
O1 C14 C13 106.42(17) . . ?
O2 C14 C13 113.0(2) . . ?
C15 C14 C13 105.70(17) . . ?
C16 C15 C20 109.44(19) . . ?
C16 C15 C19 114.36(18) . . ?
C20 C15 C19 107.56(17) . . ?
C16 C15 C14 109.15(16) . . ?
C20 C15 C14 108.00(18) . . ?
C19 C15 C14 108.14(18) . . ?
N5 C16 C15 111.61(19) . . ?
N5 C17 C13 110.24(15) . . ?
O3 C18 O4 124.40(19) . . ?
O3 C18 C13 121.8(2) . . ?
O4 C18 C13 113.69(19) . . ?
N3 C19 C21 106.29(18) . . ?
N3 C19 C15 113.71(16) . . ?
C21 C19 C15 110.49(17) . . ?
O5 C20 O6 124.3(3) . . ?
O5 C20 C15 124.3(2) . . ?
O6 C20 C15 111.43(19) . . ?
N4 C21 C22 122.02(18) . . ?
N4 C21 C19 115.29(18) . . ?
C22 C21 C19 122.69(19) . . ?
C21 C22 C23 118.8(2) . . ?
C24 C23 C22 119.1(2) . . ?
C25 C24 C23 119.0(2) . . ?
N4 C25 C24 122.4(2) . . ?
O2A Cl1A O4A 109.75(18) . . ?
O2A Cl1A O1A 113.6(2) . . ?
O4A Cl1A O1A 108.98(16) . . ?
O2A Cl1A O3A 109.1(3) . . ?
O4A Cl1A O3A 105.0(2) . . ?
O1A Cl1A O3A 110.1(2) . . ?
O4' Cl1' O3' 154.1(18) . . ?
O4' Cl1' O1' 99.6(14) . . ?
O3' Cl1' O1' 103.0(15) . . ?
O4' Cl1' O2' 105.6(14) . . ?
O3' Cl1' O2' 89.2(13) . . ?
O1' Cl1' O2' 84.1(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ru1 N1 C5 -97.58(17) . . . . ?
N2 Ru1 N1 C5 86.72(17) . . . . ?
N3 Ru1 N1 C5 25.8(5) . . . . ?
N5 Ru1 N1 C5 -6.76(16) . . . . ?
Cl1 Ru1 N1 C5 174.40(16) . . . . ?
N4 Ru1 N1 C1 96.3(2) . . . . ?
N2 Ru1 N1 C1 -79.3(2) . . . . ?
N3 Ru1 N1 C1 -140.3(4) . . . . ?
N5 Ru1 N1 C1 -172.8(2) . . . . ?
Cl1 Ru1 N1 C1 8.33(19) . . . . ?
C5 N1 C1 C2 -0.4(4) . . . . ?
Ru1 N1 C1 C2 164.9(2) . . . . ?
N4 Ru1 N2 C7 -133.7(3) . . . . ?
N1 Ru1 N2 C7 32.5(2) . . . . ?
N3 Ru1 N2 C7 -156.9(2) . . . . ?
N5 Ru1 N2 C7 116.5(2) . . . . ?
Cl1 Ru1 N2 C7 -60.1(2) . . . . ?
N4 Ru1 N2 C11 33.8(3) . . . . ?
N1 Ru1 N2 C11 -159.96(16) . . . . ?
N3 Ru1 N2 C11 10.66(16) . . . . ?
N5 Ru1 N2 C11 -75.99(16) . . . . ?
Cl1 Ru1 N2 C11 107.48(15) . . . . ?
N1 C1 C2 C3 -2.7(4) . . . . ?
N4 Ru1 N3 C26 -86.76(16) . . . . ?
N2 Ru1 N3 C26 86.27(16) . . . . ?
N1 Ru1 N3 C26 148.0(4) . . . . ?
N5 Ru1 N3 C26 -179.55(16) . . . . ?
Cl1 Ru1 N3 C26 -0.37(15) . . . . ?
N4 Ru1 N3 C19 31.97(12) . . . . ?
N2 Ru1 N3 C19 -155.00(13) . . . . ?
N1 Ru1 N3 C19 -93.2(4) . . . . ?
N5 Ru1 N3 C19 -60.82(12) . . . . ?
Cl1 Ru1 N3 C19 118.36(12) . . . . ?
N4 Ru1 N3 C12 155.44(16) . . . . ?
N2 Ru1 N3 C12 -31.53(15) . . . . ?
N1 Ru1 N3 C12 30.2(5) . . . . ?
N5 Ru1 N3 C12 62.65(15) . . . . ?
Cl1 Ru1 N3 C12 -118.16(14) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
N2 Ru1 N4 C25 131.6(3) . . . . ?
N1 Ru1 N4 C25 -34.2(2) . . . . ?
N3 Ru1 N4 C25 154.8(2) . . . . ?
N5 Ru1 N4 C25 -118.4(2) . . . . ?
Cl1 Ru1 N4 C25 57.9(2) . . . . ?
N2 Ru1 N4 C21 -33.7(4) . . . . ?
N1 Ru1 N4 C21 160.50(16) . . . . ?
N3 Ru1 N4 C21 -10.53(16) . . . . ?
N5 Ru1 N4 C21 76.29(17) . . . . ?
Cl1 Ru1 N4 C21 -107.41(16) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
N4 Ru1 N5 C16 -21.97(13) . . . . ?
N2 Ru1 N5 C16 141.33(13) . . . . ?
N1 Ru1 N5 C16 -126.36(13) . . . . ?
N3 Ru1 N5 C16 59.35(13) . . . . ?
Cl1 Ru1 N5 C16 -108.0(8) . . . . ?
N4 Ru1 N5 C17 -144.05(13) . . . . ?
N2 Ru1 N5 C17 19.24(13) . . . . ?
N1 Ru1 N5 C17 111.55(13) . . . . ?
N3 Ru1 N5 C17 -62.73(13) . . . . ?
Cl1 Ru1 N5 C17 129.9(7) . . . . ?
N4 Ru1 N5 C6 96.06(14) . . . . ?
N2 Ru1 N5 C6 -100.65(14) . . . . ?
N1 Ru1 N5 C6 -8.34(14) . . . . ?
N3 Ru1 N5 C6 177.37(14) . . . . ?
Cl1 Ru1 N5 C6 10.0(9) . . . . ?
C1 N1 C5 C4 3.4(3) . . . . ?
Ru1 N1 C5 C4 -164.07(19) . . . . ?
C1 N1 C5 C6 -171.1(2) . . . . ?
Ru1 N1 C5 C6 21.5(3) . . . . ?
C3 C4 C5 N1 -3.2(4) . . . . ?
C3 C4 C5 C6 171.1(3) . . . . ?
N1 C5 C6 N5 -29.9(3) . . . . ?
C4 C5 C6 N5 155.5(2) . . . . ?
C16 N5 C6 C5 144.25(19) . . . . ?
C17 N5 C6 C5 -100.3(2) . . . . ?
Ru1 N5 C6 C5 21.4(2) . . . . ?
C11 N2 C7 C8 0.3(3) . . . . ?
Ru1 N2 C7 C8 167.17(18) . . . . ?
N2 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C7 N2 C11 C10 0.4(3) . . . . ?
Ru1 N2 C11 C10 -168.49(19) . . . . ?
C7 N2 C11 C12 -176.9(2) . . . . ?
Ru1 N2 C11 C12 14.2(2) . . . . ?
C9 C10 C11 N2 -0.4(4) . . . . ?
C9 C10 C11 C12 176.7(2) . . . . ?
C26 N3 C12 C11 -77.8(2) . . . . ?
C19 N3 C12 C11 161.01(16) . . . . ?
Ru1 N3 C12 C11 46.30(18) . . . . ?
C26 N3 C12 C13 160.69(18) . . . . ?
C19 N3 C12 C13 39.5(2) . . . . ?
Ru1 N3 C12 C13 -75.20(18) . . . . ?
N2 C11 C12 N3 -42.0(2) . . . . ?
C10 C11 C12 N3 140.7(2) . . . . ?
N2 C11 C12 C13 82.0(2) . . . . ?
C10 C11 C12 C13 -95.3(2) . . . . ?
N3 C12 C13 C18 -167.09(17) . . . . ?
C11 C12 C13 C18 72.40(19) . . . . ?
N3 C12 C13 C17 69.3(2) . . . . ?
C11 C12 C13 C17 -51.2(2) . . . . ?
N3 C12 C13 C14 -53.8(2) . . . . ?
C11 C12 C13 C14 -174.35(15) . . . . ?
C18 C13 C14 O1 -56.3(2) . . . . ?
C17 C13 C14 O1 62.68(19) . . . . ?
C12 C13 C14 O1 -171.20(15) . . . . ?
C18 C13 C14 O2 67.8(2) . . . . ?
C17 C13 C14 O2 -173.22(16) . . . . ?
C12 C13 C14 O2 -47.1(2) . . . . ?
C18 C13 C14 C15 -177.09(18) . . . . ?
C17 C13 C14 C15 -58.1(2) . . . . ?
C12 C13 C14 C15 68.02(19) . . . . ?
O1 C14 C15 C16 -58.4(3) . . . . ?
O2 C14 C15 C16 177.8(2) . . . . ?
C13 C14 C15 C16 57.7(2) . . . . ?
O1 C14 C15 C20 60.5(2) . . . . ?
O2 C14 C15 C20 -63.3(2) . . . . ?
C13 C14 C15 C20 176.64(18) . . . . ?
O1 C14 C15 C19 176.60(17) . . . . ?
O2 C14 C15 C19 52.8(2) . . . . ?
C13 C14 C15 C19 -67.2(2) . . . . ?
C17 N5 C16 C15 63.7(2) . . . . ?
C6 N5 C16 C15 -179.02(17) . . . . ?
Ru1 N5 C16 C15 -61.44(18) . . . . ?
C20 C15 C16 N5 178.68(17) . . . . ?
C19 C15 C16 N5 57.9(2) . . . . ?
C14 C15 C16 N5 -63.3(2) . . . . ?
C16 N5 C17 C13 -62.5(2) . . . . ?
C6 N5 C17 C13 -178.2(2) . . . . ?
Ru1 N5 C17 C13 63.8(2) . . . . ?
C18 C13 C17 N5 178.5(2) . . . . ?
C12 C13 C17 N5 -59.3(3) . . . . ?
C14 C13 C17 N5 62.6(2) . . . . ?
C27 O4 C18 O3 5.8(4) . . . . ?
C27 O4 C18 C13 -170.8(3) . . . . ?
C17 C13 C18 O3 169.0(3) . . . . ?
C12 C13 C18 O3 42.7(3) . . . . ?
C14 C13 C18 O3 -72.2(3) . . . . ?
C17 C13 C18 O4 -14.2(3) . . . . ?
C12 C13 C18 O4 -140.6(2) . . . . ?
C14 C13 C18 O4 104.5(2) . . . . ?
C26 N3 C19 C21 78.46(18) . . . . ?
C12 N3 C19 C21 -160.40(16) . . . . ?
Ru1 N3 C19 C21 -46.32(16) . . . . ?
C26 N3 C19 C15 -159.76(16) . . . . ?
C12 N3 C19 C15 -38.6(2) . . . . ?
Ru1 N3 C19 C15 75.46(16) . . . . ?
C16 C15 C19 N3 -69.5(2) . . . . ?
C20 C15 C19 N3 168.76(15) . . . . ?
C14 C15 C19 N3 52.3(2) . . . . ?
C16 C15 C19 C21 50.0(2) . . . . ?
C20 C15 C19 C21 -71.8(2) . . . . ?
C14 C15 C19 C21 171.77(17) . . . . ?
C28 O6 C20 O5 -0.8(4) . . . . ?
C28 O6 C20 C15 178.5(2) . . . . ?
C16 C15 C20 O5 -153.1(2) . . . . ?
C19 C15 C20 O5 -28.3(3) . . . . ?
C14 C15 C20 O5 88.2(3) . . . . ?
C16 C15 C20 O6 27.7(2) . . . . ?
C19 C15 C20 O6 152.46(18) . . . . ?
C14 C15 C20 O6 -91.0(2) . . . . ?
C25 N4 C21 C22 -0.5(4) . . . . ?
Ru1 N4 C21 C22 166.3(2) . . . . ?
C25 N4 C21 C19 178.7(2) . . . . ?
Ru1 N4 C21 C19 -14.6(3) . . . . ?
N3 C19 C21 N4 41.9(3) . . . . ?
C15 C19 C21 N4 -81.9(3) . . . . ?
N3 C19 C21 C22 -138.9(2) . . . . ?
C15 C19 C21 C22 97.3(3) . . . . ?
N4 C21 C22 C23 0.6(4) . . . . ?
C19 C21 C22 C23 -178.6(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C21 N4 C25 C24 -0.2(4) . . . . ?
Ru1 N4 C25 C24 -164.8(2) . . . . ?
C23 C24 C25 N4 0.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_theta_full        37.75
_diffrn_measured_fraction_theta_full 0.862
_refine_diff_density_max         2.710
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.146

#==END==

data_co_sew15
_database_code_depnum_ccdc_archive 'CCDC 719105'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 Cl2 N5 O17 Ru'
_chemical_formula_weight         887.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2464(11)
_cell_length_b                   30.092(3)
_cell_length_c                   10.8804(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.188(2)
_cell_angle_gamma                90.00
_cell_volume                     3349.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.715

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82450
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         32.27
_reflns_number_total             11205
_reflns_number_gt                8396
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_cell_refinement       'SAINT (Bruker AXS, 1997-2008)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2008)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+9.7502P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11205
_refine_ls_number_parameters     574
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1993(3) 0.07902(10) 0.5264(3) 0.0174(5) Uani 1 1 d . . .
C2 C 0.0881(3) 0.07344(10) 0.4249(3) 0.0177(5) Uani 1 1 d . . .
H2 H 0.0609 0.0415 0.4210 0.021 Uiso 1 1 calc R . .
C4 C 0.2627(3) 0.07733(10) 0.2638(3) 0.0189(6) Uani 1 1 d . . .
H4 H 0.2652 0.0459 0.2341 0.023 Uiso 1 1 calc R . .
C5 C 0.3669(3) 0.08343(10) 0.3711(3) 0.0191(6) Uani 1 1 d . A .
C6 C 0.3919(3) 0.13192(11) 0.4091(3) 0.0206(6) Uani 1 1 d . . .
H6A H 0.4608 0.1330 0.4765 0.025 Uiso 1 1 calc R . .
H6B H 0.4234 0.1487 0.3384 0.025 Uiso 1 1 calc R . .
C8 C 0.2295(3) 0.12759(10) 0.5604(3) 0.0184(6) Uani 1 1 d . . .
H8A H 0.1509 0.1416 0.5926 0.022 Uiso 1 1 calc R . .
H8B H 0.3003 0.1286 0.6261 0.022 Uiso 1 1 calc R . .
C9 C 0.3248(3) 0.05658(10) 0.4834(3) 0.0196(6) Uani 1 1 d . . .
C10 C 0.1557(3) 0.05262(10) 0.6375(3) 0.0197(6) Uani 1 1 d D . .
C12 C 0.4942(4) 0.06143(13) 0.3327(3) 0.0311(8) Uani 1 1 d D . .
C14 C -0.0273(3) 0.10150(10) 0.4597(3) 0.0185(6) Uani 1 1 d . . .
C15 C -0.1257(3) 0.08563(12) 0.5294(3) 0.0257(7) Uani 1 1 d . . .
H15 H -0.1276 0.0552 0.5525 0.031 Uiso 1 1 calc R . .
C16 C -0.2217(4) 0.11452(14) 0.5652(3) 0.0321(8) Uani 1 1 d . . .
H16 H -0.2896 0.1042 0.6140 0.039 Uiso 1 1 calc R . .
C17 C -0.2176(3) 0.15859(14) 0.5289(3) 0.0309(7) Uani 1 1 d . . .
H17 H -0.2832 0.1788 0.5517 0.037 Uiso 1 1 calc R . .
C18 C -0.1166(3) 0.17270(12) 0.4592(3) 0.0246(6) Uani 1 1 d . . .
H18 H -0.1140 0.2029 0.4342 0.030 Uiso 1 1 calc R . .
C19 C 0.2937(3) 0.10826(10) 0.1587(3) 0.0176(5) Uani 1 1 d . . .
C20 C 0.3652(3) 0.09554(12) 0.0612(3) 0.0249(7) Uani 1 1 d . . .
H20 H 0.3938 0.0657 0.0540 0.030 Uiso 1 1 calc R . .
C21 C 0.3948(4) 0.12690(13) -0.0264(3) 0.0311(8) Uani 1 1 d . . .
H21 H 0.4445 0.1188 -0.0941 0.037 Uiso 1 1 calc R . .
C22 C 0.3512(3) 0.16990(12) -0.0142(3) 0.0264(7) Uani 1 1 d . . .
H22 H 0.3704 0.1918 -0.0733 0.032 Uiso 1 1 calc R . .
C23 C 0.2794(3) 0.18069(11) 0.0851(3) 0.0202(6) Uani 1 1 d . . .
H23 H 0.2488 0.2103 0.0928 0.024 Uiso 1 1 calc R . .
C24 C 0.3021(4) 0.19986(11) 0.4921(3) 0.0246(7) Uani 1 1 d . . .
H24A H 0.3977 0.2043 0.4903 0.030 Uiso 1 1 calc R . .
H24B H 0.2783 0.2032 0.5786 0.030 Uiso 1 1 calc R . .
C25 C 0.2344(3) 0.23574(10) 0.4163(3) 0.0217(6) Uani 1 1 d . . .
C26 C 0.2652(4) 0.27970(12) 0.4384(4) 0.0358(9) Uani 1 1 d . . .
H26 H 0.3316 0.2874 0.4991 0.043 Uiso 1 1 calc R . .
C27 C 0.1984(4) 0.31251(12) 0.3712(4) 0.0400(10) Uani 1 1 d . . .
H27 H 0.2184 0.3430 0.3851 0.048 Uiso 1 1 calc R . .
C28 C 0.1024(4) 0.30023(11) 0.2839(3) 0.0285(7) Uani 1 1 d . . .
H28 H 0.0547 0.3221 0.2373 0.034 Uiso 1 1 calc R . .
C29 C 0.0767(3) 0.25566(10) 0.2655(3) 0.0215(6) Uani 1 1 d . . .
H29 H 0.0112 0.2472 0.2048 0.026 Uiso 1 1 calc R . .
C30 C 0.0335(3) 0.06691(10) 0.2061(3) 0.0222(6) Uani 1 1 d . . .
H30A H 0.0528 0.0773 0.1237 0.033 Uiso 1 1 calc R . .
H30B H -0.0564 0.0750 0.2231 0.033 Uiso 1 1 calc R . .
H30C H 0.0432 0.0345 0.2103 0.033 Uiso 1 1 calc R . .
N1 N -0.0220(3) 0.14497(9) 0.4256(2) 0.0189(5) Uani 1 1 d . . .
N2 N 0.2512(2) 0.15081(8) 0.1710(2) 0.0173(5) Uani 1 1 d . . .
N3 N 0.1260(3) 0.08805(8) 0.2993(2) 0.0164(5) Uani 1 1 d . . .
N4 N 0.1413(3) 0.22373(8) 0.3304(2) 0.0189(5) Uani 1 1 d . . .
N7 N 0.2705(3) 0.15317(9) 0.4510(2) 0.0184(5) Uani 1 1 d . . .
O81 O 0.0084(3) 0.13984(10) 0.9375(3) 0.0403(7) Uani 1 1 d . . .
H81A H 0.0227 0.1553 0.8867 0.052 Uiso 1 1 d R . .
H81B H -0.0237 0.1201 0.8909 0.052 Uiso 1 1 d R . .
O82 O 0.7184(4) 0.14799(16) 0.1801(5) 0.0879(17) Uani 1 1 d . . .
H82A H 0.6628 0.1747 0.1900 0.114 Uiso 1 1 d R . .
H82B H 0.6761 0.1316 0.1191 0.114 Uiso 1 1 d R . .
O1 O 0.1055(3) 0.01679(9) 0.6296(2) 0.0414(8) Uani 1 1 d D . .
O2 O 0.1809(3) 0.07296(9) 0.7427(2) 0.0386(7) Uani 1 1 d D . .
C11 C 0.1415(6) 0.04862(17) 0.8503(4) 0.0572(15) Uani 1 1 d D . .
H11A H 0.1634 0.0661 0.9247 0.086 Uiso 1 1 calc R . .
H11B H 0.1875 0.0201 0.8556 0.086 Uiso 1 1 calc R . .
H11C H 0.0470 0.0433 0.8431 0.086 Uiso 1 1 calc R . .
O3A O 0.4914(5) 0.02210(19) 0.3094(5) 0.0439(15) Uani 0.576(5) 1 d PD A 1
O4A O 0.5809(4) 0.0901(2) 0.3174(5) 0.0419(14) Uani 0.576(5) 1 d PD A 1
C13A C 0.6969(8) 0.0680(5) 0.2680(11) 0.088(5) Uani 0.576(5) 1 d PD A 1
H13A H 0.7650 0.0901 0.2559 0.132 Uiso 0.576(5) 1 calc PR A 1
H13B H 0.6717 0.0538 0.1891 0.132 Uiso 0.576(5) 1 calc PR A 1
H13C H 0.7304 0.0454 0.3265 0.132 Uiso 0.576(5) 1 calc PR A 1
O3B O 0.5979(5) 0.06027(18) 0.4083(5) 0.0234(13) Uani 0.424(5) 1 d PD A 2
O4B O 0.4981(5) 0.04137(19) 0.2298(5) 0.0243(13) Uani 0.424(5) 1 d PD A 2
C13B C 0.6124(7) 0.0172(3) 0.2003(7) 0.0226(16) Uani 0.424(5) 1 d PD A 2
H13D H 0.5988 0.0041 0.1182 0.034 Uiso 0.424(5) 1 calc PR A 2
H13E H 0.6293 -0.0064 0.2611 0.034 Uiso 0.424(5) 1 calc PR A 2
H13F H 0.6874 0.0375 0.2014 0.034 Uiso 0.424(5) 1 calc PR A 2
O5 O 0.2991(3) 0.01263(8) 0.4502(3) 0.0333(6) Uani 1 1 d . . .
H5 H 0.3623 0.0024 0.4132 0.050 Uiso 1 1 calc R . .
O6 O 0.4229(2) 0.05960(8) 0.5775(2) 0.0256(5) Uani 1 1 d . . .
H6 H 0.4222 0.0366 0.6213 0.038 Uiso 1 1 calc R . .
O7 O -0.0274(2) 0.16634(8) 0.1657(2) 0.0257(5) Uani 1 1 d . . .
H7A H -0.0157 0.1590 0.0842 0.033 Uiso 1 1 d R . .
H7B H -0.1101 0.1636 0.1730 0.033 Uiso 1 1 d R . .
O11 O 0.5367(3) 0.21788(10) 0.2317(3) 0.0422(7) Uani 1 1 d D . .
Cl1A Cl 0.6061(4) 0.25466(15) 0.2961(5) 0.0171(12) Uani 0.50(4) 1 d PD B 3
O12A O 0.5889(15) 0.2516(5) 0.4283(10) 0.026(2) Uani 0.50(4) 1 d PD B 3
O13A O 0.7439(11) 0.2525(3) 0.2708(13) 0.025(2) Uani 0.50(4) 1 d PD B 3
O14A O 0.5521(12) 0.2970(4) 0.2497(13) 0.029(2) Uani 0.50(4) 1 d PD B 3
Cl1B Cl 0.6164(10) 0.2502(4) 0.2884(8) 0.0494(17) Uani 0.50(4) 1 d PD B 4
O12B O 0.605(2) 0.2475(7) 0.4174(14) 0.052(5) Uani 0.50(4) 1 d PD B 4
O13B O 0.7480(13) 0.2444(8) 0.2614(17) 0.064(5) Uani 0.50(4) 1 d PD B 4
O14B O 0.575(2) 0.2929(6) 0.2482(16) 0.068(5) Uani 0.50(4) 1 d PD B 4
Cl2 Cl 0.72265(10) 0.05530(3) 0.88377(8) 0.0338(2) Uani 1 1 d D . .
O21 O 0.6164(3) 0.07213(13) 0.8094(3) 0.0568(9) Uani 1 1 d D C .
O22A O 0.7921(7) 0.0308(2) 0.7945(8) 0.066(3) Uani 0.455(7) 1 d PD C 5
O23A O 0.6483(9) 0.0217(3) 0.9531(7) 0.057(3) Uani 0.455(7) 1 d PD C 5
O24A O 0.7885(8) 0.0838(2) 0.9553(7) 0.044(2) Uani 0.455(7) 1 d PD C 5
O22B O 0.8448(5) 0.0692(2) 0.8242(5) 0.0458(18) Uani 0.545(7) 1 d PD C 6
O23B O 0.7388(8) 0.01116(15) 0.9188(5) 0.0446(18) Uani 0.545(7) 1 d PD C 6
O24B O 0.7330(9) 0.0827(2) 0.9988(5) 0.053(2) Uani 0.545(7) 1 d PD C 6
Ru Ru 0.12205(2) 0.156711(8) 0.30774(2) 0.01535(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0233(14) 0.0134(12) 0.0151(12) 0.0016(10) -0.0022(11) -0.0007(11)
C2 0.0253(15) 0.0123(12) 0.0151(12) 0.0014(10) -0.0027(11) -0.0018(11)
C4 0.0250(15) 0.0163(13) 0.0150(12) -0.0001(10) -0.0022(11) 0.0034(11)
C5 0.0222(15) 0.0189(14) 0.0159(13) 0.0016(10) -0.0019(11) 0.0022(11)
C6 0.0220(15) 0.0222(14) 0.0173(13) 0.0006(11) -0.0026(11) -0.0022(12)
C8 0.0239(15) 0.0165(13) 0.0144(12) 0.0001(10) -0.0013(11) -0.0031(11)
C9 0.0261(15) 0.0175(13) 0.0147(12) 0.0020(10) -0.0028(11) 0.0032(12)
C10 0.0249(15) 0.0185(14) 0.0153(12) 0.0028(10) -0.0018(11) 0.0029(12)
C12 0.034(2) 0.041(2) 0.0182(15) 0.0023(14) 0.0016(13) 0.0108(16)
C14 0.0207(14) 0.0182(13) 0.0163(13) 0.0019(10) -0.0033(11) -0.0048(11)
C15 0.0231(16) 0.0297(17) 0.0241(15) 0.0080(13) -0.0022(12) -0.0074(13)
C16 0.0212(16) 0.049(2) 0.0267(17) 0.0116(16) 0.0042(13) -0.0042(15)
C17 0.0233(16) 0.041(2) 0.0292(17) 0.0035(16) 0.0065(13) 0.0043(15)
C18 0.0257(16) 0.0238(15) 0.0245(15) 0.0011(12) 0.0034(12) 0.0021(13)
C19 0.0187(14) 0.0181(13) 0.0157(12) 0.0008(10) -0.0028(10) 0.0014(11)
C20 0.0224(16) 0.0258(16) 0.0267(16) -0.0031(13) 0.0034(13) 0.0028(13)
C21 0.0299(18) 0.0353(19) 0.0297(17) -0.0026(15) 0.0148(14) -0.0001(15)
C22 0.0258(16) 0.0306(17) 0.0237(15) 0.0054(13) 0.0077(13) -0.0038(13)
C23 0.0210(14) 0.0198(14) 0.0195(13) 0.0040(11) 0.0001(11) -0.0020(11)
C24 0.0352(18) 0.0179(14) 0.0201(14) -0.0025(11) -0.0042(13) -0.0070(13)
C25 0.0249(16) 0.0172(14) 0.0235(15) -0.0036(11) 0.0065(12) -0.0027(12)
C26 0.043(2) 0.0177(16) 0.046(2) -0.0045(15) -0.0040(18) -0.0058(15)
C27 0.048(2) 0.0124(15) 0.060(3) -0.0018(16) 0.001(2) -0.0019(15)
C28 0.0347(19) 0.0132(13) 0.0385(19) 0.0042(13) 0.0111(15) 0.0037(13)
C29 0.0251(16) 0.0171(14) 0.0231(14) 0.0022(11) 0.0087(12) 0.0026(12)
C30 0.0314(17) 0.0174(14) 0.0172(13) -0.0008(11) -0.0053(12) -0.0027(12)
N1 0.0198(12) 0.0177(12) 0.0192(12) -0.0001(9) 0.0003(9) -0.0014(9)
N2 0.0198(12) 0.0178(12) 0.0140(10) 0.0020(9) -0.0009(9) 0.0014(9)
N3 0.0214(12) 0.0142(10) 0.0133(10) 0.0018(9) -0.0033(9) 0.0015(10)
N4 0.0234(13) 0.0139(11) 0.0202(12) 0.0009(9) 0.0072(10) 0.0009(10)
N7 0.0241(13) 0.0159(11) 0.0148(10) -0.0003(9) -0.0017(9) -0.0030(10)
O81 0.0443(17) 0.0439(17) 0.0320(14) -0.0021(12) -0.0032(12) -0.0073(14)
O82 0.043(2) 0.098(3) 0.120(4) -0.076(3) -0.017(2) 0.012(2)
O1 0.081(2) 0.0230(12) 0.0190(11) 0.0060(10) -0.0080(13) -0.0206(14)
O2 0.065(2) 0.0334(14) 0.0183(11) -0.0040(10) 0.0119(12) -0.0218(14)
C11 0.102(4) 0.053(3) 0.0189(17) -0.0065(18) 0.025(2) -0.038(3)
O3A 0.051(3) 0.054(3) 0.026(3) -0.014(2) -0.005(2) 0.029(3)
O4A 0.018(2) 0.073(4) 0.035(3) -0.010(3) 0.0044(18) 0.010(2)
C13A 0.028(4) 0.151(12) 0.085(8) -0.066(8) 0.006(5) 0.018(6)
O3B 0.022(3) 0.022(3) 0.026(3) 0.002(2) 0.000(2) 0.003(2)
O4B 0.022(3) 0.023(3) 0.028(3) 0.000(2) 0.003(2) 0.011(2)
C13B 0.012(3) 0.023(4) 0.033(4) 0.010(3) 0.008(3) 0.009(3)
O5 0.0485(17) 0.0162(11) 0.0336(14) -0.0003(10) -0.0131(12) 0.0073(11)
O6 0.0278(12) 0.0283(12) 0.0199(11) 0.0034(9) -0.0069(9) 0.0070(10)
O7 0.0264(12) 0.0237(12) 0.0261(12) -0.0018(9) -0.0060(9) 0.0050(9)
O11 0.0386(16) 0.0402(16) 0.0466(17) -0.0103(13) -0.0072(13) -0.0127(13)
Cl1A 0.0162(18) 0.0121(18) 0.0228(14) -0.0039(10) 0.0001(9) 0.0030(13)
O12A 0.030(4) 0.031(4) 0.019(4) 0.001(3) 0.001(3) 0.005(4)
O13A 0.026(4) 0.016(3) 0.032(4) -0.006(3) 0.002(3) 0.006(3)
O14A 0.032(4) 0.026(4) 0.030(4) 0.005(3) 0.000(3) 0.019(3)
Cl1B 0.062(4) 0.061(4) 0.0240(18) 0.0115(19) -0.0089(19) -0.034(3)
O12B 0.059(9) 0.066(10) 0.031(5) 0.003(5) 0.008(5) -0.032(7)
O13B 0.045(7) 0.105(11) 0.041(6) 0.017(7) -0.003(5) -0.039(7)
O14B 0.108(13) 0.047(8) 0.050(7) 0.017(6) 0.002(8) -0.016(7)
Cl2 0.0501(6) 0.0219(4) 0.0307(4) 0.0045(3) 0.0137(4) 0.0101(4)
O21 0.0417(18) 0.084(3) 0.0446(18) 0.0005(18) 0.0003(15) 0.0048(18)
O22A 0.044(4) 0.036(4) 0.120(8) -0.033(4) 0.028(5) 0.005(3)
O23A 0.070(6) 0.052(5) 0.047(5) 0.026(4) -0.016(4) -0.032(4)
O24A 0.051(5) 0.033(4) 0.046(5) 0.001(3) -0.013(4) -0.012(3)
O22B 0.038(3) 0.071(4) 0.029(3) 0.002(3) 0.008(2) -0.014(3)
O23B 0.087(5) 0.017(2) 0.030(3) -0.0012(19) 0.006(3) 0.006(3)
O24B 0.106(7) 0.021(3) 0.035(3) -0.006(2) 0.028(4) -0.001(3)
Ru 0.01999(11) 0.01147(10) 0.01450(10) 0.00068(8) 0.00013(7) 0.00004(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.534(4) . ?
C1 C8 1.535(4) . ?
C1 C9 1.548(4) . ?
C1 C2 1.551(4) . ?
C2 N3 1.507(4) . ?
C2 C14 1.518(4) . ?
C2 H2 1.0000 . ?
C4 N3 1.508(4) . ?
C4 C19 1.522(4) . ?
C4 C5 1.549(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.534(4) . ?
C5 C12 1.541(5) . ?
C5 C9 1.546(4) . ?
C6 N7 1.492(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 N7 1.497(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O5 1.392(4) . ?
C9 O6 1.398(4) . ?
C10 O1 1.196(4) . ?
C10 O2 1.311(4) . ?
C12 O3A 1.210(6) . ?
C12 O4A 1.255(6) . ?
C12 O4B 1.275(6) . ?
C12 O3B 1.307(6) . ?
C14 N1 1.362(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 N1 1.344(4) . ?
C18 H18 0.9500 . ?
C19 N2 1.361(4) . ?
C19 C20 1.376(4) . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 N2 1.340(4) . ?
C23 H23 0.9500 . ?
C24 N7 1.504(4) . ?
C24 C25 1.505(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N4 1.348(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 N4 1.344(4) . ?
C29 H29 0.9500 . ?
C30 N3 1.492(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 Ru 2.040(3) . ?
N2 Ru 2.053(3) . ?
N3 Ru 2.069(2) . ?
N4 Ru 2.040(3) . ?
N7 Ru 2.119(2) . ?
O81 H81A 0.7428 . ?
O81 H81B 0.8367 . ?
O82 H82A 0.9953 . ?
O82 H82B 0.9163 . ?
O2 C11 1.457(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O4A C13A 1.488(8) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
O4B C13B 1.430(8) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?
O7 Ru 2.134(2) . ?
O7 H7A 0.9280 . ?
O7 H7B 0.8589 . ?
O11 Cl1B 1.392(9) . ?
O11 Cl1A 1.471(5) . ?
Cl1A O13A 1.455(10) . ?
Cl1A O12A 1.462(11) . ?
Cl1A O14A 1.467(10) . ?
Cl1B O13B 1.407(13) . ?
Cl1B O14B 1.414(13) . ?
Cl1B O12B 1.419(13) . ?
Cl2 O24A 1.319(6) . ?
Cl2 O23B 1.389(5) . ?
Cl2 O21 1.414(3) . ?
Cl2 O22A 1.439(6) . ?
Cl2 O23A 1.496(6) . ?
Cl2 O24B 1.497(5) . ?
Cl2 O22B 1.500(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C8 111.5(2) . . ?
C10 C1 C9 107.2(2) . . ?
C8 C1 C9 109.2(3) . . ?
C10 C1 C2 105.7(2) . . ?
C8 C1 C2 113.9(2) . . ?
C9 C1 C2 109.1(2) . . ?
N3 C2 C14 107.9(2) . . ?
N3 C2 C1 113.4(2) . . ?
C14 C2 C1 108.3(2) . . ?
N3 C2 H2 109.0 . . ?
C14 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
N3 C4 C19 107.3(2) . . ?
N3 C4 C5 113.1(2) . . ?
C19 C4 C5 109.2(3) . . ?
N3 C4 H4 109.0 . . ?
C19 C4 H4 109.0 . . ?
C5 C4 H4 109.0 . . ?
C6 C5 C12 110.5(3) . . ?
C6 C5 C9 109.5(2) . . ?
C12 C5 C9 105.5(3) . . ?
C6 C5 C4 114.5(2) . . ?
C12 C5 C4 107.7(3) . . ?
C9 C5 C4 108.8(3) . . ?
N7 C6 C5 111.1(3) . . ?
N7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N7 C8 C1 111.1(2) . . ?
N7 C8 H8A 109.4 . . ?
C1 C8 H8A 109.4 . . ?
N7 C8 H8B 109.4 . . ?
C1 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O5 C9 O6 111.7(3) . . ?
O5 C9 C5 110.4(3) . . ?
O6 C9 C5 108.9(3) . . ?
O5 C9 C1 110.2(3) . . ?
O6 C9 C1 109.0(2) . . ?
C5 C9 C1 106.5(2) . . ?
O1 C10 O2 123.2(3) . . ?
O1 C10 C1 123.6(3) . . ?
O2 C10 C1 113.2(3) . . ?
O3A C12 O4A 130.7(5) . . ?
O3A C12 O4B 49.8(4) . . ?
O4A C12 O4B 98.7(4) . . ?
O3A C12 O3B 96.6(4) . . ?
O4A C12 O3B 63.0(4) . . ?
O4B C12 O3B 118.4(4) . . ?
O3A C12 C5 117.8(4) . . ?
O4A C12 C5 110.9(4) . . ?
O4B C12 C5 120.6(4) . . ?
O3B C12 C5 120.8(4) . . ?
N1 C14 C15 121.6(3) . . ?
N1 C14 C2 115.0(3) . . ?
C15 C14 C2 123.2(3) . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N1 C18 C17 122.1(3) . . ?
N1 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
N2 C19 C20 121.6(3) . . ?
N2 C19 C4 114.8(3) . . ?
C20 C19 C4 123.5(3) . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N2 C23 C22 122.2(3) . . ?
N2 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
N7 C24 C25 114.9(3) . . ?
N7 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
N7 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
N4 C25 C26 121.7(3) . . ?
N4 C25 C24 118.4(3) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N4 C29 C28 122.3(3) . . ?
N4 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 N1 C14 118.8(3) . . ?
C18 N1 Ru 128.4(2) . . ?
C14 N1 Ru 112.3(2) . . ?
C23 N2 C19 118.7(3) . . ?
C23 N2 Ru 128.3(2) . . ?
C19 N2 Ru 112.0(2) . . ?
C30 N3 C2 107.8(2) . . ?
C30 N3 C4 107.4(2) . . ?
C2 N3 C4 117.4(2) . . ?
C30 N3 Ru 116.29(18) . . ?
C2 N3 Ru 104.16(17) . . ?
C4 N3 Ru 104.22(18) . . ?
C29 N4 C25 118.8(3) . . ?
C29 N4 Ru 127.0(2) . . ?
C25 N4 Ru 114.1(2) . . ?
C6 N7 C8 107.3(2) . . ?
C6 N7 C24 108.8(2) . . ?
C8 N7 C24 108.0(2) . . ?
C6 N7 Ru 111.93(18) . . ?
C8 N7 Ru 112.90(19) . . ?
C24 N7 Ru 107.81(19) . . ?
H81A O81 H81B 94.6 . . ?
H82A O82 H82B 105.2 . . ?
C10 O2 C11 114.6(3) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 O4A C13A 109.1(7) . . ?
O4A C13A H13A 109.5 . . ?
O4A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
O4A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 O4B C13B 120.2(6) . . ?
O4B C13B H13D 109.5 . . ?
O4B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
O4B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C9 O5 H5 109.5 . . ?
C9 O6 H6 109.5 . . ?
Ru O7 H7A 122.3 . . ?
Ru O7 H7B 126.3 . . ?
H7A O7 H7B 104.3 . . ?
Cl1B O11 Cl1A 7.0(6) . . ?
O13A Cl1A O12A 110.8(7) . . ?
O13A Cl1A O14A 109.0(7) . . ?
O12A Cl1A O14A 109.2(6) . . ?
O13A Cl1A O11 108.9(5) . . ?
O12A Cl1A O11 109.9(7) . . ?
O14A Cl1A O11 109.0(6) . . ?
O11 Cl1B O13B 111.4(7) . . ?
O11 Cl1B O14B 109.9(8) . . ?
O13B Cl1B O14B 108.8(8) . . ?
O11 Cl1B O12B 108.5(8) . . ?
O13B Cl1B O12B 109.6(8) . . ?
O14B Cl1B O12B 108.6(8) . . ?
O24A Cl2 O23B 114.3(4) . . ?
O24A Cl2 O21 117.2(4) . . ?
O23B Cl2 O21 125.2(3) . . ?
O24A Cl2 O22A 118.4(5) . . ?
O23B Cl2 O22A 68.9(4) . . ?
O21 Cl2 O22A 101.0(4) . . ?
O24A Cl2 O23A 113.6(5) . . ?
O23B Cl2 O23A 43.2(4) . . ?
O21 Cl2 O23A 97.7(4) . . ?
O22A Cl2 O23A 106.2(5) . . ?
O24A Cl2 O24B 30.5(4) . . ?
O23B Cl2 O24B 107.1(3) . . ?
O21 Cl2 O24B 107.4(3) . . ?
O22A Cl2 O24B 146.3(5) . . ?
O23A Cl2 O24B 88.0(4) . . ?
O24A Cl2 O22B 70.3(5) . . ?
O23B Cl2 O22B 107.2(4) . . ?
O21 Cl2 O22B 106.7(3) . . ?
O22A Cl2 O22B 52.8(4) . . ?
O23A Cl2 O22B 150.1(5) . . ?
O24B Cl2 O22B 100.7(4) . . ?
N4 Ru N1 99.42(10) . . ?
N4 Ru N2 96.39(10) . . ?
N1 Ru N2 163.53(10) . . ?
N4 Ru N3 172.22(11) . . ?
N1 Ru N3 82.62(10) . . ?
N2 Ru N3 82.33(10) . . ?
N4 Ru N7 84.29(10) . . ?
N1 Ru N7 92.51(10) . . ?
N2 Ru N7 93.64(10) . . ?
N3 Ru N7 88.13(10) . . ?
N4 Ru O7 90.79(10) . . ?
N1 Ru O7 87.91(10) . . ?
N2 Ru O7 87.28(10) . . ?
N3 Ru O7 96.80(9) . . ?
N7 Ru O7 175.06(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 N3 -166.7(2) . . . . ?
C8 C1 C2 N3 70.5(3) . . . . ?
C9 C1 C2 N3 -51.7(3) . . . . ?
C10 C1 C2 C14 73.6(3) . . . . ?
C8 C1 C2 C14 -49.2(3) . . . . ?
C9 C1 C2 C14 -171.4(2) . . . . ?
N3 C4 C5 C6 -69.6(3) . . . . ?
C19 C4 C5 C6 49.9(3) . . . . ?
N3 C4 C5 C12 167.1(3) . . . . ?
C19 C4 C5 C12 -73.4(3) . . . . ?
N3 C4 C5 C9 53.2(3) . . . . ?
C19 C4 C5 C9 172.7(2) . . . . ?
C12 C5 C6 N7 -177.9(2) . . . . ?
C9 C5 C6 N7 -62.1(3) . . . . ?
C4 C5 C6 N7 60.4(3) . . . . ?
C10 C1 C8 N7 -179.4(2) . . . . ?
C9 C1 C8 N7 62.4(3) . . . . ?
C2 C1 C8 N7 -59.8(3) . . . . ?
C6 C5 C9 O5 178.8(3) . . . . ?
C12 C5 C9 O5 -62.2(3) . . . . ?
C4 C5 C9 O5 53.1(3) . . . . ?
C6 C5 C9 O6 -58.2(3) . . . . ?
C12 C5 C9 O6 60.7(3) . . . . ?
C4 C5 C9 O6 176.0(2) . . . . ?
C6 C5 C9 C1 59.3(3) . . . . ?
C12 C5 C9 C1 178.2(3) . . . . ?
C4 C5 C9 C1 -66.5(3) . . . . ?
C10 C1 C9 O5 60.0(3) . . . . ?
C8 C1 C9 O5 -179.1(2) . . . . ?
C2 C1 C9 O5 -54.0(3) . . . . ?
C10 C1 C9 O6 -62.9(3) . . . . ?
C8 C1 C9 O6 58.0(3) . . . . ?
C2 C1 C9 O6 -176.9(2) . . . . ?
C10 C1 C9 C5 179.7(2) . . . . ?
C8 C1 C9 C5 -59.3(3) . . . . ?
C2 C1 C9 C5 65.7(3) . . . . ?
C8 C1 C10 O1 166.4(3) . . . . ?
C9 C1 C10 O1 -74.1(4) . . . . ?
C2 C1 C10 O1 42.1(4) . . . . ?
C8 C1 C10 O2 -14.6(4) . . . . ?
C9 C1 C10 O2 104.8(3) . . . . ?
C2 C1 C10 O2 -138.9(3) . . . . ?
C6 C5 C12 O3A 174.4(4) . . . . ?
C9 C5 C12 O3A 56.2(4) . . . . ?
C4 C5 C12 O3A -59.9(5) . . . . ?
C6 C5 C12 O4A -13.5(4) . . . . ?
C9 C5 C12 O4A -131.7(4) . . . . ?
C4 C5 C12 O4A 112.2(4) . . . . ?
C6 C5 C12 O4B -128.0(5) . . . . ?
C9 C5 C12 O4B 113.8(5) . . . . ?
C4 C5 C12 O4B -2.3(5) . . . . ?
C6 C5 C12 O3B 56.7(5) . . . . ?
C9 C5 C12 O3B -61.5(5) . . . . ?
C4 C5 C12 O3B -177.6(4) . . . . ?
N3 C2 C14 N1 -38.6(3) . . . . ?
C1 C2 C14 N1 84.5(3) . . . . ?
N3 C2 C14 C15 146.5(3) . . . . ?
C1 C2 C14 C15 -90.4(3) . . . . ?
N1 C14 C15 C16 0.2(5) . . . . ?
C2 C14 C15 C16 174.8(3) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 N1 -0.2(5) . . . . ?
N3 C4 C19 N2 40.6(3) . . . . ?
C5 C4 C19 N2 -82.4(3) . . . . ?
N3 C4 C19 C20 -142.8(3) . . . . ?
C5 C4 C19 C20 94.2(3) . . . . ?
N2 C19 C20 C21 0.2(5) . . . . ?
C4 C19 C20 C21 -176.3(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 N2 0.6(5) . . . . ?
N7 C24 C25 N4 8.2(4) . . . . ?
N7 C24 C25 C26 -174.0(3) . . . . ?
N4 C25 C26 C27 0.4(6) . . . . ?
C24 C25 C26 C27 -177.4(4) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C27 C28 C29 N4 0.6(5) . . . . ?
C17 C18 N1 C14 1.2(5) . . . . ?
C17 C18 N1 Ru 172.2(3) . . . . ?
C15 C14 N1 C18 -1.2(4) . . . . ?
C2 C14 N1 C18 -176.2(3) . . . . ?
C15 C14 N1 Ru -173.6(2) . . . . ?
C2 C14 N1 Ru 11.4(3) . . . . ?
C22 C23 N2 C19 -0.9(5) . . . . ?
C22 C23 N2 Ru -168.7(2) . . . . ?
C20 C19 N2 C23 0.5(4) . . . . ?
C4 C19 N2 C23 177.2(3) . . . . ?
C20 C19 N2 Ru 170.2(2) . . . . ?
C4 C19 N2 Ru -13.1(3) . . . . ?
C14 C2 N3 C30 -79.7(3) . . . . ?
C1 C2 N3 C30 160.3(2) . . . . ?
C14 C2 N3 C4 159.0(2) . . . . ?
C1 C2 N3 C4 39.0(3) . . . . ?
C14 C2 N3 Ru 44.4(2) . . . . ?
C1 C2 N3 Ru -75.6(2) . . . . ?
C19 C4 N3 C30 78.1(3) . . . . ?
C5 C4 N3 C30 -161.3(2) . . . . ?
C19 C4 N3 C2 -160.3(2) . . . . ?
C5 C4 N3 C2 -39.8(3) . . . . ?
C19 C4 N3 Ru -45.8(2) . . . . ?
C5 C4 N3 Ru 74.8(2) . . . . ?
C28 C29 N4 C25 -0.1(5) . . . . ?
C28 C29 N4 Ru -176.4(2) . . . . ?
C26 C25 N4 C29 -0.4(5) . . . . ?
C24 C25 N4 C29 177.4(3) . . . . ?
C26 C25 N4 Ru 176.3(3) . . . . ?
C24 C25 N4 Ru -5.9(4) . . . . ?
C5 C6 N7 C8 61.0(3) . . . . ?
C5 C6 N7 C24 177.6(2) . . . . ?
C5 C6 N7 Ru -63.4(3) . . . . ?
C1 C8 N7 C6 -61.3(3) . . . . ?
C1 C8 N7 C24 -178.4(3) . . . . ?
C1 C8 N7 Ru 62.5(3) . . . . ?
C25 C24 N7 C6 115.6(3) . . . . ?
C25 C24 N7 C8 -128.2(3) . . . . ?
C25 C24 N7 Ru -6.0(3) . . . . ?
O1 C10 O2 C11 -0.6(6) . . . . ?
C1 C10 O2 C11 -179.6(4) . . . . ?
O3A C12 O4A C13A -3.4(9) . . . . ?
O4B C12 O4A C13A -46.5(7) . . . . ?
O3B C12 O4A C13A 71.0(7) . . . . ?
C5 C12 O4A C13A -174.2(6) . . . . ?
O3A C12 O4B C13B -71.6(7) . . . . ?
O4A C12 O4B C13B 65.7(7) . . . . ?
O3B C12 O4B C13B 1.8(9) . . . . ?
C5 C12 O4B C13B -173.6(5) . . . . ?
Cl1B O11 Cl1A O13A 9(4) . . . . ?
Cl1B O11 Cl1A O12A -113(4) . . . . ?
Cl1B O11 Cl1A O14A 127(4) . . . . ?
Cl1A O11 Cl1B O13B -173(4) . . . . ?
Cl1A O11 Cl1B O14B -52(4) . . . . ?
Cl1A O11 Cl1B O12B 66(4) . . . . ?
C29 N4 Ru N1 -90.3(3) . . . . ?
C25 N4 Ru N1 93.4(2) . . . . ?
C29 N4 Ru N2 85.1(3) . . . . ?
C25 N4 Ru N2 -91.3(2) . . . . ?
C29 N4 Ru N3 165.1(7) . . . . ?
C25 N4 Ru N3 -11.2(9) . . . . ?
C29 N4 Ru N7 178.1(3) . . . . ?
C25 N4 Ru N7 1.8(2) . . . . ?
C29 N4 Ru O7 -2.2(3) . . . . ?
C25 N4 Ru O7 -178.6(2) . . . . ?
C18 N1 Ru N4 28.1(3) . . . . ?
C14 N1 Ru N4 -160.4(2) . . . . ?
C18 N1 Ru N2 -135.4(4) . . . . ?
C14 N1 Ru N2 36.1(5) . . . . ?
C18 N1 Ru N3 -159.4(3) . . . . ?
C14 N1 Ru N3 12.0(2) . . . . ?
C18 N1 Ru N7 112.8(3) . . . . ?
C14 N1 Ru N7 -75.8(2) . . . . ?
C18 N1 Ru O7 -62.3(3) . . . . ?
C14 N1 Ru O7 109.2(2) . . . . ?
C23 N2 Ru N4 -30.6(3) . . . . ?
C19 N2 Ru N4 160.9(2) . . . . ?
C23 N2 Ru N1 133.0(4) . . . . ?
C19 N2 Ru N1 -35.4(5) . . . . ?
C23 N2 Ru N3 157.1(3) . . . . ?
C19 N2 Ru N3 -11.3(2) . . . . ?
C23 N2 Ru N7 -115.3(3) . . . . ?
C19 N2 Ru N7 76.3(2) . . . . ?
C23 N2 Ru O7 59.9(3) . . . . ?
C19 N2 Ru O7 -108.6(2) . . . . ?
C30 N3 Ru N4 -167.2(7) . . . . ?
C2 N3 Ru N4 74.4(8) . . . . ?
C4 N3 Ru N4 -49.2(8) . . . . ?
C30 N3 Ru N1 87.1(2) . . . . ?
C2 N3 Ru N1 -31.32(18) . . . . ?
C4 N3 Ru N1 -154.91(18) . . . . ?
C30 N3 Ru N2 -86.2(2) . . . . ?
C2 N3 Ru N2 155.38(19) . . . . ?
C4 N3 Ru N2 31.79(17) . . . . ?
C30 N3 Ru N7 179.9(2) . . . . ?
C2 N3 Ru N7 61.46(18) . . . . ?
C4 N3 Ru N7 -62.13(17) . . . . ?
C30 N3 Ru O7 0.2(2) . . . . ?
C2 N3 Ru O7 -118.31(18) . . . . ?
C4 N3 Ru O7 118.11(17) . . . . ?
C6 N7 Ru N4 -117.2(2) . . . . ?
C8 N7 Ru N4 121.6(2) . . . . ?
C24 N7 Ru N4 2.4(2) . . . . ?
C6 N7 Ru N1 143.6(2) . . . . ?
C8 N7 Ru N1 22.4(2) . . . . ?
C24 N7 Ru N1 -96.8(2) . . . . ?
C6 N7 Ru N2 -21.1(2) . . . . ?
C8 N7 Ru N2 -142.3(2) . . . . ?
C24 N7 Ru N2 98.5(2) . . . . ?
C6 N7 Ru N3 61.1(2) . . . . ?
C8 N7 Ru N3 -60.1(2) . . . . ?
C24 N7 Ru N3 -179.3(2) . . . . ?
C6 N7 Ru O7 -121.6(11) . . . . ?
C8 N7 Ru O7 117.2(11) . . . . ?
C24 N7 Ru O7 -2.0(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        32.27
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.112

_audit_block_code                co_sew15
_audit_block_refno               797
_chemical_absolute_configuration .
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'